Chemical Components in the PDB

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QVA : Summary

Code

QVA

One-letter code

C

Molecule name

(2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S,3R)-2-{[(2R)-2-amino-2-carboxyethyl]sulfanyl}-3-hydroxybutanedioic acid
OpenEye OEToolkits 2.0.7 (2~{S},3~{R})-2-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-3-oxidanyl-butanedioic acid

Formula

C7 H11 N O7 S

Formal charge

0

Molecular weight

253.23 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(CSC(C(O)=O)C(O)C(O)=O)C(O)=O
SMILES CACTVS 3.385 N[CH](CS[CH]([CH](O)C(O)=O)C(O)=O)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 C(C(C(=O)O)N)SC(C(C(=O)O)O)C(=O)O
Canonical SMILES CACTVS 3.385 N[C@@H](CS[C@@H]([C@H](O)C(O)=O)C(O)=O)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C([C@@H](C(=O)O)N)S[C@@H]([C@@H](C(=O)O)O)C(=O)O

IUPAC InChI

InChI=1S/C7H11NO7S/c8-2(5(10)11)1-16-4(7(14)15)3(9)6(12)13/h2-4,9H,1,8H2,(H,10,11)(H,12,13)(H,14,15)/t2-,3-,4-/m0/s1

IUPAC InChI key

OTRWRAMGLYHJPZ-HZLVTQRSSA-N
QVA

wwPDB Information

Atom count

27 (16 without Hydrogen)

Polymer type

Amino Acid

Type description

L-peptide linking

Type code

ATOMP

Is modified

Yes

Standard parent

CYS

Defined at

2019-12-20

Last modified at

2020-12-25

Status

Released

Obsoleted

Not Assigned